MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01230453

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(Nc1ccc(cc1)C(CC)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H22N2O2/c1-4-13(2)15-5-9-18(10-6-15)21-19(23)16-7-11-17(12-8-16)20-14(3)22/h5-13H,4H2,1-3H3,(H,20,22)(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6769 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -5.5839	SlogP: 4.4108	Reactive groups: 0

Topological Properties
Globularity: 0.0237996	Sterimol/B1: 2.49497	Sterimol/B2: 3.73125	Sterimol/B3: 3.92851
Sterimol/B4: 4.59227	Sterimol/L: 20.3774

Surface and Volume Properties
Accessible surface: 594.774	Positive charged surface: 363.993	Negative charged surface: 230.782	Volume: 317.75
Hydrophobic surface: 465.721	Hydrophilic surface: 129.053

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.